/usr/share/psi4/samples/cbs-xtpl-gradient/test.in is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 | #! Various gradients for a strained helium dimer and water molecule
import numpy as np
lref_scf_dz = [[ 0.0, 0.0, 0.01233095], #TEST
[ 0.0, 0.0, -0.01233095]] #TEST
lref_scf_tz = [[ 0.0, 0.0, 0.01246097], #TEST
[ 0.0, 0.0, -0.01246097]] #TEST
lref_scf_dtz = [[ 0.0, 0.0, 0.01249265], #TEST
[ 0.0, 0.0, -0.01249265]] #TEST
lref_scf_dtqz = [[ 0.0, 0.0, 0.01244412], #TEST
[ 0.0, 0.0, -0.01244412]] #TEST
lref_mp2_dtz = [[ 0.0, 0.0, 0.01155124], #TEST
[ 0.0, 0.0, -0.01155124]] #TEST
ref_scf_dz = psi4.Matrix(2, 3) #TEST
ref_scf_dz.set(lref_scf_dz) #TEST
ref_scf_tz = psi4.Matrix(2, 3) #TEST
ref_scf_tz.set(lref_scf_tz) #TEST
ref_scf_dtz = psi4.Matrix(2, 3) #TEST
ref_scf_dtz.set(lref_scf_dtz) #TEST
ref_scf_dtqz = psi4.Matrix(2, 3) #TEST
ref_scf_dtqz.set(lref_scf_dtqz) #TEST
ref_mp2_dtz = psi4.Matrix(2, 3) #TEST
ref_mp2_dtz.set(lref_mp2_dtz) #TEST
nucenergy_ref = 1.17594935242
molecule he_dimer {
He 0 0 0
He 0 0 1.8
}
# Get a reasonable guess, to save some iterations
set globals = {
scf_type pk
mp2_type conv
reference rhf
}
he_dimer.update_geometry()
compare_values(nucenergy_ref, he_dimer.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
# SCF TESTS
scf_dz = gradient('SCF/cc-pVDZ')
compare_matrices(ref_scf_dz, scf_dz, 6, "SCF/cc-pVDZ Gradient") #TEST
scf_tz = gradient('SCF/cc-pVTZ', dertype=0)
compare_matrices(ref_scf_tz, scf_tz, 6, "SCF/cc-pVTZ Gradient, dertype=0") #TEST
scf_dtz = gradient('SCF/cc-pV[23]Z', dertype=0)
compare_matrices(ref_scf_dtz, scf_dtz, 6, "SCF/cc-pV[DT]Z Gradient, dertype=0") #TEST
scf_dtz = gradient('SCF/cc-pV[23]Z')
compare_matrices(ref_scf_dtz, scf_dtz, 6, "SCF/cc-pV[DT]Z Gradient, dertype=1") #TEST
# We do not currently test at this high of angular momentum
# scf_dtqz = gradient('SCF/cc-pV[DTQ]Z')
# compare_matrices(ref_scf_dtqz, scf_dtqz, 6, "SCF/cc-pV[DTQ]Z Gradient") #TEST
# MP2 TESTS
mp2_dtz = gradient('MP2/cc-pV[DT]Z')
compare_matrices(ref_mp2_dtz, mp2_dtz, 6, "MP2/cc-pV[DT]Z Gradient") #TEST
mp2_dtz = gradient('MP2/cc-pV[DT]Z', dertype='energy')
compare_matrices(ref_mp2_dtz, mp2_dtz, 6, "MP2/cc-pV[DT]Z Gradient, dertype=0") #TEST
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